[2-bromo-2-(7-bromo-10-hydroxy-2,4b,8,8-tetramethyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)ethyl] hydrogen sulfate
| Internal ID | eb19e5d3-cb59-4942-93fa-1c8178e31593 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2-bromo-2-(7-bromo-10-hydroxy-2,4b,8,8-tetramethyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)ethyl] hydrogen sulfate |
| SMILES (Canonical) | CC1(C(CCC2(C1CC(C3C2=CCC(C3)(C)C(COS(=O)(=O)O)Br)O)C)Br)C |
| SMILES (Isomeric) | CC1(C(CCC2(C1CC(C3C2=CCC(C3)(C)C(COS(=O)(=O)O)Br)O)C)Br)C |
| InChI | InChI=1S/C20H32Br2O5S/c1-18(2)15-9-14(23)12-10-19(3,17(22)11-27-28(24,25)26)7-5-13(12)20(15,4)8-6-16(18)21/h5,12,14-17,23H,6-11H2,1-4H3,(H,24,25,26) |
| InChI Key | GRKSCRUIKNMSSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32Br2O5S |
| Molecular Weight | 544.30 g/mol |
| Exact Mass | 544.03167 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [2-bromo-2-(7-bromo-10-hydroxy-2,4b,8,8-tetramethyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)ethyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/cb4d16b0-8574-11ee-97e8-890b55247b35.jpg "2D Structure of [2-bromo-2-(7-bromo-10-hydroxy-2,4b,8,8-tetramethyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-2-yl)ethyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.65% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.76% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.98% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.53% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.59% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.19% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.97% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.63% | 91.19% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.04% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 75078983 |
| LOTUS | LTS0152400 |
| wikiData | Q105016145 |